Some time ago I made a comment here about taxol. It was a molecule I went to
when testing jsmol. It always loaded a nice 3D structure. Then, it changed
to the 2D structure that now loads.
> On Mar 8, 2016, at 9:29 PM, Robert Hanson <hans...@stolaf.edu> wrote:
>
> Whatever the problem is, it has to do with loading a trashy 2D structure
> instead of a good 3D structure, apparently.
>
> I have placed a taxol structure in jsmol/data so you can see that it does
> work: http://chemapps.stolaf.edu/jmol/jsmol/inchi.htm
> <http://chemapps.stolaf.edu/jmol/jsmol/inchi.htm>
>
> I note that in creating this from the RCSB ligand TA1, I had to invent a new
> way to write a MOL file:
>
> load ==TA1
> write MOL0 "taxol.mol"
>
> The new MOL0 format avoids use of the aromatic single and aromatic double
> bond types 6 and 7.
> (There is a bug in inchi.js that it cannot read these bond types.)
>
>
> Bob
>
>
>
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Philip Bays
Emeritus Professor of Chemistry
Saint Mary's College
Notre Dame, IN 46556
pb...@saintmarys.edu
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